Inorganic Solid Phases

Cs_0.97Cu[Fe(CN)₆]_0.99·1.1H₂O (Cs_0.97CuFe_0.99[CN]_5.94[H₂O]_1.1, T = 300 K) Crystal Structure

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General Information

Phase Label(s): Cs_0.97CuFe_0.99[CN]_5.94[H₂O]_1.1
Structure Class(es): Nasicon family, Prussian blue
Classification by Properties: –
Mineral Name(s): –
Pearson Symbol: tI40
Space Group: 119
Phase Prototype: Cs_0.97CuFe_0.99[CN]_5.94[H₂O]_1.1
Measurement Detail(s): automatic diffractometer; Japan, Hyogo, Japan Synchrotron Radiation Research Institute, SPring-8, BL02B2 (determination of structural parameters), X-rays, synchrotron; λ = 0.050208 nm (determination of structural parameters), T = 300 K (determination of structural parameters)
Phase Class(es): –
Compound Class(es): cyanide, hydrate
Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, wR_P = 0.0674; R_B = 0.0295
Sample Detail(s): sample prepared from CsCl, CuCl₂[H₂O]₂, K₃(Fe[CN]₆), chemical analysis, inductive coupled plasma method; 30.5 wt.% Cs, 15.1 wt.% Cu, 13.1 wt.% Fe, 16.9 at.% C, 0.5 wt.% H, 19.7 wt.% N, powder (determination of structural parameters)

Substance Summary

Standard Formula: Cs_0.97CuFe_0.99[CN]_5.94[H₂O]_1.1
Alphabetic Formula: [CN]_5.94Cs_0.97CuFe_0.99[H₂O]_1.1
Published Formula: Cs_0.97Cu[Fe(CN)₆]_0.99·1.1H₂O
Refined Formula: C_5.94Cs_0.97CuFe_0.99H_1.16N_5.94O_0.58
Wyckoff Sequence: 119,g²f²e²dcba
Z Formula Units: 2
Density: ρ = 2.49 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
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a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation	Co-ord. No.	Atomic Env.
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Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
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Displacement Parameters

Isotropic

Site	Published U [nm²]	Type	Computed B_eq [nm²]
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Experimental Details

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Reference

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3D Interactive Structure

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About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1021564

Copyright

©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

Chief Editor

Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

villars.mpds@bluewin.ch

Credits

SpringerMaterials Release 2016.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials Cs0.97Cu[Fe(CN)6]0.99·1.1H2O (Cs0.97CuFe0.99[CN]5.94[H2O]1.1, T = 300 K) Crystal Structure sd_1021564 (Springer-Verlag GmbH, Heidelberg, © 2016)

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